Molecule card · MolClass #54522
CD 06082
CD 06082: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- CD 06082Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 54522
- InChIKey
- LYZIGWMBPRMZJV-QPSGOUHRSA-N
- Canonical SMILES
- O=C(CON=Cc1ccc(cc1Cl)Cl)NNC(Nc2cc(ccc2Cl)Cl)=S
- Standard InChI
- InChI=1S/C16H12Cl4N4O2S/c17-10-2-1-9(13(20)5-10)7-21-26-8-15(25)23-24-16(27)22-14-6-11(18)3-4-12(14)19/h1-7H,8H2,(H,23,25)(H2,22,24,27)/b21-7+
- Stored Murcko scaffold
- N(OC[CH]NN[CH]Nc1ccccc1)=Cc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.181
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 06082